REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3oeo_1_D DATA FIRST_RESID 53 DATA SEQUENCE KDLNLTDAQK QQIREIMKGQ RDQMKRPPLE ERRAMHDIIT SDTFDKVKAE DATA SEQUENCE AQIAKMEEQR KANMLAHMET QNKIYNILTP EQKKQFNANF E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 53 K HA 0.000 nan 4.320 nan 0.000 0.191 53 K C 0.000 176.652 176.600 0.087 0.000 0.988 53 K CA 0.000 56.349 56.287 0.103 0.000 0.838 53 K CB 0.000 32.593 32.500 0.154 0.000 1.064 54 D N 1.202 121.635 120.400 0.055 0.000 2.313 54 D HA 0.174 4.815 4.640 0.002 0.000 0.239 54 D C 0.602 176.933 176.300 0.051 0.000 1.142 54 D CA -0.323 53.705 54.000 0.046 0.000 0.847 54 D CB 1.204 42.020 40.800 0.028 0.000 1.082 54 D HN 0.137 nan 8.370 nan 0.000 0.480 55 L N 1.215 122.471 121.223 0.055 0.000 3.410 55 L HA 0.144 4.485 4.340 0.002 0.000 0.309 55 L C -0.121 176.771 176.870 0.037 0.000 1.254 55 L CA -0.607 54.267 54.840 0.057 0.000 1.048 55 L CB -0.242 41.866 42.059 0.083 0.000 1.442 55 L HN 0.201 nan 8.230 nan 0.000 0.615 56 N N 1.439 120.157 118.700 0.029 0.000 2.708 56 N HA -0.184 4.557 4.740 0.002 0.000 0.249 56 N C -0.031 175.489 175.510 0.016 0.000 1.097 56 N CA 1.015 54.077 53.050 0.020 0.000 0.710 56 N CB -1.435 37.062 38.487 0.016 0.000 1.032 56 N HN 0.499 nan 8.380 nan 0.000 0.551 57 L N -2.550 118.684 121.223 0.019 0.000 2.467 57 L HA 0.385 4.726 4.340 0.002 0.000 0.270 57 L C 1.162 178.036 176.870 0.006 0.000 1.205 57 L CA -0.546 54.301 54.840 0.012 0.000 0.828 57 L CB 0.403 42.470 42.059 0.015 0.000 1.101 57 L HN 0.231 nan 8.230 nan 0.000 0.479 58 T N -1.874 112.679 114.554 -0.000 0.000 2.851 58 T HA 0.112 4.463 4.350 0.002 0.000 0.298 58 T C 0.716 175.416 174.700 -0.001 0.000 0.977 58 T CA -0.421 61.678 62.100 -0.002 0.000 1.126 58 T CB 0.629 69.493 68.868 -0.006 0.000 0.916 58 T HN 0.728 nan 8.240 nan 0.000 0.529 59 D N 2.868 123.268 120.400 0.001 0.000 2.292 59 D HA -0.163 4.478 4.640 0.002 0.000 0.205 59 D C 2.124 178.424 176.300 -0.000 0.000 0.994 59 D CA 1.581 55.582 54.000 0.002 0.000 0.897 59 D CB -0.543 40.258 40.800 0.002 0.000 0.907 59 D HN 0.826 nan 8.370 nan 0.000 0.467 60 A N 0.562 123.380 122.820 -0.003 0.000 1.933 60 A HA -0.233 4.088 4.320 0.002 0.000 0.218 60 A C 2.105 179.684 177.584 -0.007 0.000 1.175 60 A CA 1.362 53.395 52.037 -0.006 0.000 0.628 60 A CB -0.505 18.490 19.000 -0.008 0.000 0.814 60 A HN 0.251 nan 8.150 nan 0.000 0.444 61 Q N -0.568 119.227 119.800 -0.008 0.000 2.311 61 Q HA -0.042 4.299 4.340 0.002 0.000 0.203 61 Q C 1.869 177.868 176.000 -0.003 0.000 0.954 61 Q CA 0.978 56.775 55.803 -0.010 0.000 0.885 61 Q CB -0.050 28.679 28.738 -0.015 0.000 0.963 61 Q HN 0.598 nan 8.270 nan 0.000 0.471 62 K N 0.610 121.012 120.400 0.002 0.000 2.097 62 K HA -0.152 4.169 4.320 0.002 0.000 0.205 62 K C 2.024 178.627 176.600 0.006 0.000 1.050 62 K CA 0.995 57.286 56.287 0.008 0.000 0.938 62 K CB 0.041 32.547 32.500 0.010 0.000 0.718 62 K HN 0.273 nan 8.250 nan 0.000 0.442 63 Q N 0.737 120.539 119.800 0.003 0.000 2.050 63 Q HA -0.185 4.156 4.340 0.002 0.000 0.202 63 Q C 2.153 178.154 176.000 0.001 0.000 0.980 63 Q CA 1.454 57.258 55.803 0.002 0.000 0.840 63 Q CB 0.050 28.788 28.738 0.000 0.000 0.898 63 Q HN 0.360 nan 8.270 nan 0.000 0.424 64 Q N 0.077 119.876 119.800 -0.003 0.000 2.119 64 Q HA -0.124 4.217 4.340 0.002 0.000 0.201 64 Q C 2.027 178.025 176.000 -0.004 0.000 0.972 64 Q CA 0.942 56.741 55.803 -0.006 0.000 0.847 64 Q CB -0.013 28.718 28.738 -0.012 0.000 0.903 64 Q HN 0.419 nan 8.270 nan 0.000 0.433 65 I N 0.289 120.859 120.570 -0.000 0.000 2.361 65 I HA -0.272 3.899 4.170 0.002 0.000 0.251 65 I C 2.345 178.467 176.117 0.009 0.000 1.133 65 I CA 1.018 62.321 61.300 0.005 0.000 1.413 65 I CB -0.167 37.840 38.000 0.012 0.000 1.073 65 I HN 0.151 nan 8.210 nan 0.000 0.424 66 R N 0.531 121.036 120.500 0.009 0.000 2.075 66 R HA -0.136 4.204 4.340 0.002 0.000 0.232 66 R C 2.130 178.435 176.300 0.008 0.000 1.126 66 R CA 1.273 57.379 56.100 0.011 0.000 0.963 66 R CB -0.231 30.075 30.300 0.010 0.000 0.858 66 R HN 0.470 nan 8.270 nan 0.000 0.435 67 E N 0.576 120.779 120.200 0.005 0.000 2.015 67 E HA -0.170 4.181 4.350 0.002 0.000 0.191 67 E C 1.382 177.984 176.600 0.003 0.000 0.991 67 E CA 1.367 57.769 56.400 0.003 0.000 0.802 67 E CB -0.041 29.659 29.700 0.000 0.000 0.759 67 E HN 0.319 nan 8.360 nan 0.000 0.447 68 I N -1.693 118.877 120.570 0.001 0.000 3.891 68 I HA 0.136 4.307 4.170 0.002 0.000 0.331 68 I C 1.380 177.497 176.117 0.000 0.000 1.406 68 I CA 0.218 61.518 61.300 -0.000 0.000 1.139 68 I CB 0.590 38.586 38.000 -0.006 0.000 1.056 68 I HN 0.015 nan 8.210 nan 0.000 0.399 69 M N 0.846 120.449 119.600 0.006 0.000 2.718 69 M HA 0.124 4.605 4.480 0.002 0.000 0.259 69 M C 2.057 178.370 176.300 0.021 0.000 1.240 69 M CA 1.254 56.560 55.300 0.011 0.000 1.210 69 M CB 0.003 32.612 32.600 0.015 0.000 1.281 69 M HN 0.413 nan 8.290 nan 0.000 0.515 70 K N -0.214 120.198 120.400 0.020 0.000 2.025 70 K HA -0.084 4.237 4.320 0.002 0.000 0.207 70 K C 1.747 178.360 176.600 0.021 0.000 1.049 70 K CA 1.640 57.940 56.287 0.022 0.000 0.933 70 K CB -0.484 32.026 32.500 0.018 0.000 0.714 70 K HN 0.420 nan 8.250 nan 0.000 0.438 71 G N 0.618 109.428 108.800 0.015 0.000 2.499 71 G HA2 -0.241 3.720 3.960 0.002 0.000 0.221 71 G HA3 -0.241 3.720 3.960 0.002 0.000 0.221 71 G C 1.160 176.070 174.900 0.017 0.000 1.109 71 G CA 0.721 45.829 45.100 0.014 0.000 0.749 71 G HN 0.448 nan 8.290 nan 0.000 0.568 72 Q N -1.064 118.749 119.800 0.021 0.000 2.214 72 Q HA 0.238 4.579 4.340 0.002 0.000 0.229 72 Q C 2.103 178.132 176.000 0.047 0.000 0.835 72 Q CA -0.397 55.423 55.803 0.028 0.000 0.953 72 Q CB 0.504 29.253 28.738 0.020 0.000 1.131 72 Q HN 0.405 nan 8.270 nan 0.000 0.501 73 R N 1.125 121.653 120.500 0.047 0.000 2.161 73 R HA -0.062 4.279 4.340 0.002 0.000 0.213 73 R C 1.622 177.948 176.300 0.043 0.000 1.055 73 R CA 1.005 57.139 56.100 0.058 0.000 0.996 73 R CB 0.349 30.680 30.300 0.052 0.000 0.901 73 R HN 0.181 nan 8.270 nan 0.000 0.456 74 D N -0.019 120.401 120.400 0.032 0.000 2.165 74 D HA -0.161 4.479 4.640 0.002 0.000 0.213 74 D C 1.577 177.891 176.300 0.023 0.000 0.983 74 D CA 0.920 54.935 54.000 0.025 0.000 0.881 74 D CB 0.101 40.913 40.800 0.020 0.000 1.028 74 D HN -0.001 nan 8.370 nan 0.000 0.457 75 Q N 0.525 120.339 119.800 0.022 0.000 2.325 75 Q HA -0.194 4.147 4.340 0.002 0.000 0.211 75 Q C 2.414 178.427 176.000 0.021 0.000 0.988 75 Q CA 1.915 57.730 55.803 0.019 0.000 0.887 75 Q CB -0.452 28.297 28.738 0.018 0.000 0.915 75 Q HN 0.548 nan 8.270 nan 0.000 0.440 76 M N -0.686 118.931 119.600 0.028 0.000 2.082 76 M HA -0.174 4.307 4.480 0.002 0.000 0.258 76 M C 0.199 176.511 176.300 0.020 0.000 1.069 76 M CA 1.976 57.292 55.300 0.028 0.000 1.102 76 M CB -0.526 32.097 32.600 0.038 0.000 1.336 76 M HN -0.040 nan 8.290 nan 0.000 0.404 77 K N 0.832 121.243 120.400 0.018 0.000 3.619 77 K HA -0.174 4.147 4.320 0.002 0.000 0.275 77 K C 0.689 177.296 176.600 0.011 0.000 0.993 77 K CA 0.713 57.008 56.287 0.014 0.000 0.787 77 K CB -1.019 31.488 32.500 0.012 0.000 1.431 77 K HN 0.535 nan 8.250 nan 0.000 0.451 78 R N 0.689 121.195 120.500 0.010 0.000 2.057 78 R HA -0.020 4.321 4.340 0.002 0.000 0.229 78 R C -1.463 174.840 176.300 0.006 0.000 1.136 78 R CA 1.027 57.130 56.100 0.005 0.000 0.952 78 R CB -0.093 30.207 30.300 -0.000 0.000 0.848 78 R HN 0.236 nan 8.270 nan 0.000 0.430 79 P HA 0.235 nan 4.420 nan 0.000 0.297 79 P C -2.442 174.864 177.300 0.011 0.000 1.331 79 P CA -1.420 61.685 63.100 0.010 0.000 0.803 79 P CB 1.650 33.357 31.700 0.012 0.000 0.929 80 P HA 0.119 nan 4.420 nan 0.000 0.257 80 P C 0.675 177.983 177.300 0.014 0.000 1.241 80 P CA -0.075 63.031 63.100 0.011 0.000 0.816 80 P CB -0.111 31.593 31.700 0.007 0.000 1.150 81 L N -2.361 118.873 121.223 0.019 0.000 4.245 81 L HA -0.257 4.084 4.340 0.002 0.000 0.438 81 L C 0.841 177.728 176.870 0.028 0.000 1.121 81 L CA 1.614 56.471 54.840 0.029 0.000 0.984 81 L CB -3.228 38.850 42.059 0.032 0.000 1.873 81 L HN 0.041 nan 8.230 nan 0.000 1.054 82 E N 0.048 120.258 120.200 0.017 0.000 2.340 82 E HA -0.012 4.339 4.350 0.002 0.000 0.194 82 E C 1.574 178.175 176.600 0.000 0.000 0.996 82 E CA 0.900 57.307 56.400 0.011 0.000 0.869 82 E CB 0.142 29.846 29.700 0.006 0.000 0.835 82 E HN 0.808 nan 8.360 nan 0.000 0.493 83 E N 0.807 121.006 120.200 -0.002 0.000 2.190 83 E HA -0.015 4.336 4.350 0.002 0.000 0.191 83 E C 2.009 178.594 176.600 -0.026 0.000 0.978 83 E CA -0.078 56.312 56.400 -0.017 0.000 0.839 83 E CB 0.133 29.827 29.700 -0.011 0.000 0.787 83 E HN 0.024 nan 8.360 nan 0.000 0.473 84 R N 1.369 121.874 120.500 0.007 0.000 2.119 84 R HA -0.203 4.138 4.340 0.002 0.000 0.246 84 R C 2.256 178.555 176.300 -0.001 0.000 1.146 84 R CA 1.631 57.754 56.100 0.039 0.000 0.962 84 R CB -0.010 30.340 30.300 0.084 0.000 0.863 84 R HN 0.039 nan 8.270 nan 0.000 0.442 85 R N -0.529 119.965 120.500 -0.011 0.000 2.096 85 R HA -0.163 4.178 4.340 0.002 0.000 0.240 85 R C 2.337 178.228 176.300 -0.682 0.000 1.139 85 R CA 1.570 57.550 56.100 -0.201 0.000 0.952 85 R CB -0.461 29.842 30.300 0.006 0.000 0.854 85 R HN 0.288 nan 8.270 nan 0.000 0.436 86 A N 0.915 123.551 122.820 -0.308 0.000 1.940 86 A HA -0.224 4.096 4.320 0.002 0.000 0.219 86 A C 2.141 179.571 177.584 -0.257 0.000 1.176 86 A CA 1.601 53.496 52.037 -0.237 0.000 0.631 86 A CB -0.420 18.510 19.000 -0.118 0.000 0.814 86 A HN 0.195 nan 8.150 nan 0.000 0.446 87 M N -0.681 118.773 119.600 -0.243 0.000 2.065 87 M HA -0.204 4.277 4.480 0.002 0.000 0.259 87 M C 2.062 178.320 176.300 -0.070 0.000 1.071 87 M CA 2.320 57.560 55.300 -0.101 0.000 1.109 87 M CB -0.919 31.675 32.600 -0.010 0.000 1.313 87 M HN 0.775 nan 8.290 nan 0.000 0.408 88 H N -1.062 118.025 119.070 0.028 0.000 2.319 88 H HA -0.100 4.458 4.556 0.003 0.000 0.299 88 H C 1.488 176.837 175.328 0.034 0.000 1.092 88 H CA 1.599 57.663 56.048 0.028 0.000 1.302 88 H CB -0.981 28.793 29.762 0.019 0.000 1.373 88 H HN 0.316 nan 8.280 nan 0.000 0.497 89 D N 1.238 121.545 120.400 -0.155 0.000 2.137 89 D HA -0.183 4.458 4.640 0.002 0.000 0.189 89 D C 2.166 178.470 176.300 0.007 0.000 0.998 89 D CA 2.009 55.983 54.000 -0.044 0.000 0.839 89 D CB -0.429 40.304 40.800 -0.112 0.000 0.962 89 D HN 0.507 nan 8.370 nan 0.000 0.446 90 I N -0.010 120.555 120.570 -0.010 0.000 2.567 90 I HA -0.167 4.004 4.170 0.002 0.000 0.257 90 I C 1.987 178.204 176.117 0.167 0.000 1.184 90 I CA 0.712 62.047 61.300 0.058 0.000 1.451 90 I CB -0.195 37.826 38.000 0.035 0.000 1.089 90 I HN 0.002 nan 8.210 nan 0.000 0.441 91 I N 0.067 120.709 120.570 0.120 0.000 3.228 91 I HA -0.069 4.102 4.170 0.002 0.000 0.279 91 I C 1.277 177.450 176.117 0.093 0.000 1.221 91 I CA 0.644 62.013 61.300 0.114 0.000 1.458 91 I CB 0.061 38.111 38.000 0.084 0.000 1.105 91 I HN 0.228 nan 8.210 nan 0.000 0.445 92 T N -1.629 112.982 114.554 0.095 0.000 3.315 92 T HA 0.431 4.781 4.350 0.002 0.000 0.275 92 T C 0.057 174.799 174.700 0.071 0.000 1.598 92 T CA -0.461 61.687 62.100 0.080 0.000 1.368 92 T CB -0.039 68.883 68.868 0.091 0.000 1.079 92 T HN 0.185 nan 8.240 nan 0.000 0.703 93 S N 0.181 115.926 115.700 0.076 0.000 2.851 93 S HA 0.567 5.038 4.470 0.002 0.000 0.317 93 S C -0.244 174.394 174.600 0.063 0.000 1.144 93 S CA -0.697 57.543 58.200 0.067 0.000 0.862 93 S CB 1.638 64.881 63.200 0.071 0.000 1.259 93 S HN 0.160 nan 8.310 nan 0.000 0.564 94 D N 0.768 121.202 120.400 0.056 0.000 2.490 94 D HA 0.142 4.783 4.640 0.002 0.000 0.244 94 D C 1.108 177.448 176.300 0.067 0.000 0.979 94 D CA 0.844 54.873 54.000 0.049 0.000 0.924 94 D CB -0.713 40.108 40.800 0.035 0.000 1.075 94 D HN 0.584 nan 8.370 nan 0.000 0.488 95 T N -0.442 114.153 114.554 0.069 0.000 2.701 95 T HA 0.103 4.454 4.350 0.002 0.000 0.303 95 T C -0.781 174.026 174.700 0.179 0.000 1.030 95 T CA -0.322 61.832 62.100 0.089 0.000 1.010 95 T CB 0.281 69.177 68.868 0.047 0.000 1.007 95 T HN -0.133 nan 8.240 nan 0.000 0.532 96 F N 2.554 122.504 119.950 -0.001 0.000 2.359 96 F HA 0.337 4.863 4.527 -0.001 0.000 0.369 96 F C -0.227 175.571 175.800 -0.004 0.000 1.084 96 F CA -1.733 56.265 58.000 -0.003 0.000 1.096 96 F CB 0.620 39.618 39.000 -0.002 0.000 1.335 96 F HN 0.459 nan 8.300 nan 0.000 0.457 97 D N 5.527 125.742 120.400 -0.308 0.000 2.398 97 D HA 0.003 4.644 4.640 0.002 0.000 0.250 97 D C 1.098 176.996 176.300 -0.671 0.000 1.287 97 D CA 0.374 54.164 54.000 -0.350 0.000 0.992 97 D CB 0.757 41.435 40.800 -0.203 0.000 1.071 97 D HN 0.721 nan 8.370 nan 0.000 0.514 98 K N 1.990 122.008 120.400 -0.638 0.000 1.965 98 K HA -0.123 4.198 4.320 0.002 0.000 0.214 98 K C 1.768 178.165 176.600 -0.339 0.000 1.042 98 K CA 0.780 56.684 56.287 -0.638 0.000 0.950 98 K CB -0.207 32.137 32.500 -0.261 0.000 0.733 98 K HN 0.157 nan 8.250 nan 0.000 0.441 99 V N 2.368 122.162 119.914 -0.200 0.000 2.352 99 V HA -0.397 3.724 4.120 0.002 0.000 0.263 99 V C 2.525 178.540 176.094 -0.132 0.000 1.103 99 V CA 2.471 64.694 62.300 -0.128 0.000 1.099 99 V CB -0.680 31.086 31.823 -0.095 0.000 0.685 99 V HN 0.494 nan 8.190 nan 0.000 0.455 100 K N -0.354 119.939 120.400 -0.178 0.000 2.005 100 K HA -0.095 4.226 4.320 0.002 0.000 0.206 100 K C 2.335 178.860 176.600 -0.125 0.000 1.044 100 K CA 1.318 57.521 56.287 -0.140 0.000 0.942 100 K CB -0.323 32.091 32.500 -0.143 0.000 0.727 100 K HN 0.412 nan 8.250 nan 0.000 0.439 101 A N 2.029 124.747 122.820 -0.170 0.000 1.903 101 A HA -0.234 4.087 4.320 0.002 0.000 0.219 101 A C 1.759 179.314 177.584 -0.049 0.000 1.191 101 A CA 2.018 54.005 52.037 -0.084 0.000 0.638 101 A CB -0.759 18.213 19.000 -0.047 0.000 0.823 101 A HN 0.543 nan 8.150 nan 0.000 0.451 102 E N -0.785 119.375 120.200 -0.067 0.000 2.352 102 E HA -0.207 4.144 4.350 0.002 0.000 0.203 102 E C 1.773 178.353 176.600 -0.032 0.000 1.024 102 E CA 0.903 57.280 56.400 -0.038 0.000 0.842 102 E CB -0.246 29.425 29.700 -0.048 0.000 0.753 102 E HN 0.683 nan 8.360 nan 0.000 0.508 103 A N 0.008 122.803 122.820 -0.042 0.000 2.229 103 A HA 0.007 4.328 4.320 0.002 0.000 0.211 103 A C 1.912 179.480 177.584 -0.027 0.000 1.193 103 A CA 0.107 52.124 52.037 -0.033 0.000 0.879 103 A CB 0.322 19.298 19.000 -0.040 0.000 0.911 103 A HN 0.024 nan 8.150 nan 0.000 0.492 104 Q N 0.510 120.293 119.800 -0.028 0.000 2.165 104 Q HA 0.099 4.440 4.340 0.002 0.000 0.197 104 Q C 1.587 177.580 176.000 -0.011 0.000 0.952 104 Q CA 1.491 57.280 55.803 -0.023 0.000 0.848 104 Q CB -0.497 28.223 28.738 -0.029 0.000 0.931 104 Q HN 0.631 nan 8.270 nan 0.000 0.470 105 I N 0.670 121.238 120.570 -0.004 0.000 2.248 105 I HA -0.294 3.877 4.170 0.002 0.000 0.248 105 I C 2.146 178.263 176.117 -0.001 0.000 1.107 105 I CA 1.362 62.664 61.300 0.003 0.000 1.373 105 I CB -0.576 37.430 38.000 0.010 0.000 1.055 105 I HN 0.230 nan 8.210 nan 0.000 0.418 106 A N 0.292 123.108 122.820 -0.006 0.000 2.066 106 A HA -0.127 4.194 4.320 0.002 0.000 0.218 106 A C 2.342 179.921 177.584 -0.007 0.000 1.157 106 A CA 1.133 53.166 52.037 -0.007 0.000 0.670 106 A CB -0.336 18.658 19.000 -0.010 0.000 0.804 106 A HN 0.319 nan 8.150 nan 0.000 0.453 107 K N -1.056 119.339 120.400 -0.009 0.000 2.062 107 K HA -0.030 4.291 4.320 0.002 0.000 0.205 107 K C 1.917 178.514 176.600 -0.005 0.000 1.051 107 K CA 1.215 57.497 56.287 -0.009 0.000 0.941 107 K CB -0.182 32.311 32.500 -0.012 0.000 0.719 107 K HN 0.321 nan 8.250 nan 0.000 0.440 108 M N 1.036 120.634 119.600 -0.004 0.000 2.175 108 M HA -0.158 4.323 4.480 0.002 0.000 0.264 108 M C 2.020 178.319 176.300 -0.001 0.000 1.063 108 M CA 1.594 56.893 55.300 -0.002 0.000 1.119 108 M CB -0.935 31.664 32.600 -0.001 0.000 1.377 108 M HN 0.216 nan 8.290 nan 0.000 0.415 109 E N 0.259 120.459 120.200 -0.000 0.000 2.208 109 E HA -0.273 4.078 4.350 0.002 0.000 0.202 109 E C 1.816 178.417 176.600 0.002 0.000 1.014 109 E CA 1.962 58.362 56.400 0.001 0.000 0.819 109 E CB -0.493 29.207 29.700 0.001 0.000 0.735 109 E HN 0.646 nan 8.360 nan 0.000 0.469 110 E N 0.536 120.736 120.200 0.001 0.000 2.028 110 E HA -0.217 4.134 4.350 0.002 0.000 0.190 110 E C 2.327 178.929 176.600 0.004 0.000 0.984 110 E CA 1.174 57.575 56.400 0.002 0.000 0.800 110 E CB -0.022 29.679 29.700 0.002 0.000 0.758 110 E HN 0.460 nan 8.360 nan 0.000 0.448 111 Q N 0.196 119.998 119.800 0.003 0.000 2.030 111 Q HA -0.204 4.137 4.340 0.002 0.000 0.204 111 Q C 2.374 178.376 176.000 0.003 0.000 0.986 111 Q CA 1.607 57.412 55.803 0.003 0.000 0.843 111 Q CB -0.184 28.556 28.738 0.002 0.000 0.904 111 Q HN 0.230 nan 8.270 nan 0.000 0.420 112 R N 0.934 121.434 120.500 0.000 0.000 2.103 112 R HA -0.161 4.180 4.340 0.002 0.000 0.234 112 R C 2.312 178.614 176.300 0.003 0.000 1.132 112 R CA 1.345 57.443 56.100 -0.003 0.000 0.925 112 R CB -0.495 29.803 30.300 -0.003 0.000 0.842 112 R HN 0.204 nan 8.270 nan 0.000 0.430 113 K N 0.496 120.900 120.400 0.006 0.000 2.013 113 K HA -0.245 4.076 4.320 0.002 0.000 0.225 113 K C 2.259 178.868 176.600 0.015 0.000 1.056 113 K CA 2.057 58.350 56.287 0.010 0.000 0.971 113 K CB -0.429 32.076 32.500 0.008 0.000 0.731 113 K HN 0.254 nan 8.250 nan 0.000 0.450 114 A N 1.644 124.472 122.820 0.014 0.000 1.940 114 A HA -0.192 4.129 4.320 0.002 0.000 0.219 114 A C 1.815 179.416 177.584 0.027 0.000 1.176 114 A CA 1.715 53.763 52.037 0.018 0.000 0.631 114 A CB -0.540 18.468 19.000 0.014 0.000 0.814 114 A HN 0.389 nan 8.150 nan 0.000 0.446 115 N N -0.885 117.828 118.700 0.022 0.000 2.270 115 N HA -0.052 4.689 4.740 0.002 0.000 0.181 115 N C 1.784 177.321 175.510 0.045 0.000 1.016 115 N CA 1.306 54.372 53.050 0.026 0.000 0.870 115 N CB -0.182 38.307 38.487 0.004 0.000 0.979 115 N HN 0.509 nan 8.380 nan 0.000 0.431 116 M N 0.295 119.917 119.600 0.036 0.000 2.156 116 M HA -0.099 4.382 4.480 0.002 0.000 0.264 116 M C 2.138 178.500 176.300 0.103 0.000 1.067 116 M CA 0.835 56.176 55.300 0.068 0.000 1.131 116 M CB -0.172 32.449 32.600 0.035 0.000 1.368 116 M HN 0.071 nan 8.290 nan 0.000 0.416 117 L N 0.778 122.038 121.223 0.062 0.000 2.046 117 L HA -0.081 4.260 4.340 0.002 0.000 0.208 117 L C 2.300 179.202 176.870 0.053 0.000 1.077 117 L CA 1.985 56.853 54.840 0.047 0.000 0.747 117 L CB -0.646 41.430 42.059 0.028 0.000 0.896 117 L HN 0.201 nan 8.230 nan 0.000 0.432 118 A N -2.604 120.255 122.820 0.065 0.000 2.238 118 A HA -0.101 4.220 4.320 0.002 0.000 0.208 118 A C 1.859 179.503 177.584 0.099 0.000 1.177 118 A CA 0.995 53.069 52.037 0.062 0.000 0.804 118 A CB -0.798 18.234 19.000 0.053 0.000 0.823 118 A HN 0.695 nan 8.150 nan 0.000 0.482 119 H N -0.636 118.441 119.070 0.011 0.000 2.297 119 H HA 0.195 4.752 4.556 0.002 0.000 0.317 119 H C 1.903 177.241 175.328 0.016 0.000 1.062 119 H CA 1.681 57.739 56.048 0.016 0.000 1.431 119 H CB -0.261 29.513 29.762 0.020 0.000 1.452 119 H HN 0.280 nan 8.280 nan 0.000 0.565 120 M N 0.433 120.047 119.600 0.023 0.000 2.108 120 M HA -0.247 4.234 4.480 0.002 0.000 0.257 120 M C 2.280 178.539 176.300 -0.069 0.000 1.071 120 M CA 2.223 57.498 55.300 -0.042 0.000 1.093 120 M CB -0.296 32.311 32.600 0.012 0.000 1.345 120 M HN 0.476 nan 8.290 nan 0.000 0.403 121 E N -0.098 120.080 120.200 -0.036 0.000 2.070 121 E HA -0.262 4.089 4.350 0.002 0.000 0.197 121 E C 1.907 178.477 176.600 -0.051 0.000 1.004 121 E CA 2.233 58.612 56.400 -0.034 0.000 0.805 121 E CB -0.053 29.639 29.700 -0.012 0.000 0.744 121 E HN 0.604 nan 8.360 nan 0.000 0.451 122 T N -1.530 112.982 114.554 -0.069 0.000 2.904 122 T HA -0.128 4.223 4.350 0.002 0.000 0.267 122 T C 1.800 176.443 174.700 -0.094 0.000 1.059 122 T CA 1.265 63.321 62.100 -0.073 0.000 1.137 122 T CB -0.171 68.656 68.868 -0.069 0.000 0.879 122 T HN 0.226 nan 8.240 nan 0.000 0.467 123 Q N 0.527 120.239 119.800 -0.147 0.000 2.170 123 Q HA -0.082 4.259 4.340 0.002 0.000 0.203 123 Q C 2.213 178.164 176.000 -0.081 0.000 0.976 123 Q CA 1.597 57.332 55.803 -0.115 0.000 0.858 123 Q CB -0.287 28.370 28.738 -0.135 0.000 0.907 123 Q HN 0.620 nan 8.270 nan 0.000 0.433 124 N N 0.626 119.278 118.700 -0.080 0.000 2.354 124 N HA -0.093 4.648 4.740 0.002 0.000 0.179 124 N C 1.375 176.879 175.510 -0.010 0.000 1.021 124 N CA 0.813 53.829 53.050 -0.057 0.000 0.887 124 N CB 0.258 38.709 38.487 -0.061 0.000 0.974 124 N HN 0.055 nan 8.380 nan 0.000 0.437 125 K N -0.179 120.205 120.400 -0.027 0.000 2.057 125 K HA -0.041 4.280 4.320 0.002 0.000 0.206 125 K C 1.674 178.257 176.600 -0.027 0.000 1.050 125 K CA 0.962 57.236 56.287 -0.023 0.000 0.935 125 K CB -0.067 32.418 32.500 -0.024 0.000 0.715 125 K HN 0.187 nan 8.250 nan 0.000 0.439 126 I N 0.253 120.806 120.570 -0.029 0.000 2.179 126 I HA -0.297 3.874 4.170 0.002 0.000 0.242 126 I C 2.255 178.328 176.117 -0.073 0.000 1.088 126 I CA 1.226 62.505 61.300 -0.035 0.000 1.357 126 I CB -0.418 37.577 38.000 -0.009 0.000 1.051 126 I HN 0.108 nan 8.210 nan 0.000 0.409 127 Y N 1.571 121.722 120.300 -0.248 0.000 2.102 127 Y HA -0.355 4.197 4.550 0.004 0.000 0.280 127 Y C 2.212 177.965 175.900 -0.245 0.000 1.178 127 Y CA 2.262 60.129 58.100 -0.389 0.000 1.146 127 Y CB -0.637 37.524 38.460 -0.498 0.000 0.968 127 Y HN 0.265 nan 8.280 nan 0.000 0.504 128 N N -0.576 118.039 118.700 -0.141 0.000 2.416 128 N HA -0.021 4.720 4.740 0.002 0.000 0.177 128 N C 1.701 177.116 175.510 -0.158 0.000 1.036 128 N CA 0.708 53.659 53.050 -0.165 0.000 0.901 128 N CB -0.009 38.456 38.487 -0.036 0.000 0.976 128 N HN 0.345 nan 8.380 nan 0.000 0.444 129 I N 1.354 121.849 120.570 -0.126 0.000 2.617 129 I HA -0.083 4.088 4.170 0.002 0.000 0.256 129 I C 0.184 176.235 176.117 -0.111 0.000 1.167 129 I CA 0.269 61.513 61.300 -0.094 0.000 1.469 129 I CB 0.013 37.977 38.000 -0.060 0.000 1.098 129 I HN 0.106 nan 8.210 nan 0.000 0.436 130 L N -0.397 120.732 121.223 -0.156 0.000 2.417 130 L HA 0.291 4.632 4.340 0.002 0.000 0.268 130 L C 0.830 177.590 176.870 -0.184 0.000 1.158 130 L CA -0.418 54.332 54.840 -0.151 0.000 0.819 130 L CB -0.341 41.633 42.059 -0.142 0.000 1.112 130 L HN 0.005 nan 8.230 nan 0.000 0.458 131 T N -1.270 113.210 114.554 -0.124 0.000 2.766 131 T HA 0.321 4.672 4.350 0.002 0.000 0.295 131 T C -1.703 172.918 174.700 -0.131 0.000 1.024 131 T CA -1.077 60.958 62.100 -0.109 0.000 1.018 131 T CB 0.648 69.478 68.868 -0.064 0.000 1.002 131 T HN 0.593 nan 8.240 nan 0.000 0.532 132 P HA -0.093 nan 4.420 nan 0.000 0.217 132 P C 1.646 178.917 177.300 -0.049 0.000 1.150 132 P CA 1.259 64.308 63.100 -0.086 0.000 0.832 132 P CB -0.075 31.594 31.700 -0.052 0.000 0.787 133 E N -0.037 120.143 120.200 -0.032 0.000 2.077 133 E HA -0.232 4.119 4.350 0.002 0.000 0.193 133 E C 1.779 178.380 176.600 0.001 0.000 0.989 133 E CA 1.001 57.396 56.400 -0.008 0.000 0.800 133 E CB -1.002 28.695 29.700 -0.005 0.000 0.746 133 E HN 0.252 nan 8.360 nan 0.000 0.452 134 Q N 1.106 120.893 119.800 -0.021 0.000 2.119 134 Q HA -0.073 4.268 4.340 0.002 0.000 0.201 134 Q C 2.053 178.054 176.000 0.000 0.000 0.972 134 Q CA 1.259 57.058 55.803 -0.006 0.000 0.847 134 Q CB -0.139 28.576 28.738 -0.038 0.000 0.903 134 Q HN 0.380 nan 8.270 nan 0.000 0.433 135 K N 0.891 121.227 120.400 -0.107 0.000 2.026 135 K HA -0.142 4.179 4.320 0.002 0.000 0.208 135 K C 2.159 178.823 176.600 0.107 0.000 1.048 135 K CA 1.078 57.270 56.287 -0.159 0.000 0.929 135 K CB -0.110 32.175 32.500 -0.358 0.000 0.713 135 K HN 0.022 nan 8.250 nan 0.000 0.439 136 K N 1.327 121.768 120.400 0.069 0.000 2.074 136 K HA -0.274 4.047 4.320 0.002 0.000 0.209 136 K C 2.300 178.978 176.600 0.130 0.000 1.048 136 K CA 1.671 58.017 56.287 0.100 0.000 0.926 136 K CB 0.024 32.557 32.500 0.056 0.000 0.713 136 K HN 0.162 nan 8.250 nan 0.000 0.444 137 Q N -0.318 119.553 119.800 0.119 0.000 1.993 137 Q HA -0.208 4.133 4.340 0.002 0.000 0.202 137 Q C 2.006 178.115 176.000 0.180 0.000 0.984 137 Q CA 1.894 57.769 55.803 0.121 0.000 0.837 137 Q CB -0.265 28.529 28.738 0.093 0.000 0.902 137 Q HN 0.386 nan 8.270 nan 0.000 0.423 138 F N 1.654 121.657 119.950 0.087 0.000 2.063 138 F HA -0.293 4.234 4.527 -0.000 0.000 0.298 138 F C 1.715 177.619 175.800 0.174 0.000 1.109 138 F CA 2.207 60.293 58.000 0.144 0.000 1.212 138 F CB -0.271 38.845 39.000 0.193 0.000 0.973 138 F HN 0.196 nan 8.300 nan 0.000 0.480 139 N N -0.085 118.899 118.700 0.474 0.000 2.409 139 N HA -0.048 4.693 4.740 0.002 0.000 0.179 139 N C 1.766 177.382 175.510 0.177 0.000 1.032 139 N CA 0.706 53.950 53.050 0.324 0.000 0.898 139 N CB -0.158 38.522 38.487 0.322 0.000 0.971 139 N HN 0.411 nan 8.380 nan 0.000 0.441 140 A N 1.587 124.494 122.820 0.145 0.000 1.943 140 A HA 0.014 4.335 4.320 0.002 0.000 0.213 140 A C 1.930 179.559 177.584 0.075 0.000 1.181 140 A CA 0.628 52.724 52.037 0.098 0.000 0.653 140 A CB -0.098 18.948 19.000 0.077 0.000 0.833 140 A HN 0.131 nan 8.150 nan 0.000 0.451 141 N N -0.625 118.109 118.700 0.056 0.000 2.223 141 N HA -0.126 4.615 4.740 0.002 0.000 0.185 141 N C 1.288 176.797 175.510 -0.003 0.000 1.016 141 N CA 1.143 54.198 53.050 0.009 0.000 0.863 141 N CB -0.542 37.933 38.487 -0.021 0.000 0.983 141 N HN 0.524 nan 8.380 nan 0.000 0.429 142 F N 1.708 121.578 119.950 -0.134 0.000 2.365 142 F HA -0.075 4.452 4.527 0.000 0.000 0.300 142 F C 1.107 176.867 175.800 -0.065 0.000 1.090 142 F CA 0.638 58.560 58.000 -0.130 0.000 1.408 142 F CB 0.338 39.240 39.000 -0.163 0.000 1.060 142 F HN -0.057 nan 8.300 nan 0.000 0.534 143 E N 0.000 120.277 120.200 0.129 0.000 2.725 143 E HA 0.000 4.351 4.350 0.002 0.000 0.291 143 E CA 0.000 56.449 56.400 0.081 0.000 0.976 143 E CB 0.000 29.761 29.700 0.102 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440